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DOE OSTI · 1205466

Materials Data on Ca5Hg3 by Materials Project

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Abstract

Ca5Hg3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted square co-planar geometry to six Hg atoms. There are four shorter (3.21 Å) and two longer (3.71 Å) Ca–Hg bond lengths. In the second Ca site, Ca is bonded to five Hg atoms to form a mixture of distorted edge, corner, and face-sharing CaHg5 trigonal bipyramids. There are a spread of Ca–Hg bond distances ranging from 3.21–3.44 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Hg site, Hg is bonded in a 8-coordinate geometry to eight Ca atoms.

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36 MATERIALS SCIENCECa-HgCa5Hg3crystal structure

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2020-07-15. Materials Data on Ca5Hg3 by Materials Project. https://doi.org/10.17188/1205466

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